4-{4-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase ID: 617893
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: n1c(N2CCC(Cn3nnc(c3)Cc3ccccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)Cn1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H25N7/c1-15-11-19(23-20(21)22-15)26-9-7-17(8-10-26)13-27-14-18(24-25-27)12-16-5-3-2-4-6-16/h2-6,11,14,17H,7-10,12-13H2,1H3,(H2,21,22,23)
• InChIKey: VPPSSZRHJZFKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-{4-[(4-benzyl-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• Synonyms: 4-{4-[(4-benzyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.02277
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1739433
• LogD (pH = 7.4): 2.3083484
• Log P: 3.0166445
• Molar Refractivity: 119.6151 cm^3
• Polarizability: 39.700317 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.31
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 5